Lucas Hale
Dr. Lucas Hale is a materials research scientist at NIST where he is the content manager for the Interatomic Potentials Repository project. In support of the project, he has developed numerous Python packages for interacting with the repository data, designing atomistic simulations for investigating bulk crystal and crystalline defects, and developing and performing high throughput calculations.
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Sessions
The NIST Interatomic Potentials Repository project has developed Python APIs to support user interactions with the repository data hosted at https://potentials.nist.gov. The associated code is layered, starting with generic methods for JSON/XML-based data and databases, and building up to user-friendly interfaces specific to the repository. This design allows for basic users to easily explore the data and expert users to perform more complicated operations or create custom APIs for other databases. The repository APIs help users find and compare interatomic models, set up simulations, perform high throughput calculations, and access the high throughput results.